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lammps/examples/sputter/in.sputter
0da19470cd3clammm-master-deprecated

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in.sputter
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# surface sputtering demo
# dimension variables
# box length in x and y
variable len index 20.0
# height of layer
variable hgt index 8.0
# delta between insert area and box
variable len0 index 0.1
# full length minus delta
variable len1 equal ${len}-${len0}
# half length
variable len2 equal ${len}*0.5
units lj
atom_style atomic
boundary p p f
lattice fcc 0.85
region box block 0.0 ${len} 0.0 ${len} -1.0 40.0 units lattice
# particle density in z-direction is inhomogeneous:
# only do domain decomposition in x- and y-direction
processors * * 1
# two atom types: surface and sputter atoms
create_box 2 box
region layer block 0.0 ${len} 0.0 ${len} 0.0 ${hgt}
create_atoms 1 region layer
mass 1 1.0
mass 2 3.0
region fixed block INF INF INF INF 0.0 0.1
group fixed region fixed
group mobile subtract all fixed
pair_style lj/cut/opt 2.5
pair_coeff 1 1 1.0 1.0
pair_coeff 2 2 0.5 1.2
neighbor 0.3 bin
neigh_modify every 2 delay 6 check yes
minimize 1.0e-5 1.0e-8 1000 10000
reset_timestep 0
velocity mobile create 0.4 87287
# use the temperature of the mobile layer atoms as reference
compute mtemp mobile temp
fix 1 mobile nve
fix 2 mobile langevin 0.2 0.2 5.0 982434
fix_modify 2 temp mtemp
thermo 100
thermo_style custom step atoms temp etotal
thermo_modify temp mtemp
dump id all xyz 200 sputter.xyz
# minimal equilibration
run 1000
# define region for inserting particles
region sphere sphere ${len2} ${len2} 42.0 ${len2} units lattice
region insert intersect 2 box sphere
# define group of inserted particles
group insert region insert
# deposite particles regularly into insert volume
fix insert insert deposit 50 2 200 12345 region insert vz -8.0 -9.0 &
target ${len2} ${len2} ${hgt} units lattice
neigh_modify every 1 delay 0 check yes
# time integrate inserted particles
fix 4 insert nve
# remove thermostat on layer atoms
unfix 2
variable nlayer equal count(mobile)+count(fixed)
variable ninsert equal count(insert)
thermo_style custom step atoms v_nlayer v_ninsert temp etotal
thermo_modify temp mtemp
# handling of atoms the get bounced back from surface
# or sputtered off the surface.
thermo_modify lost ignore
run 15000
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